Analytical Chemistry Agricultural Chemistry Applied Chemistry BioChemistry Crystal Chemistry ElectroChemistry Environmental Chemistry Acid Base Chemistry General Chemistry InOrganic Chemistry Kitchen Chemistry Laboratory Chemistry Materials Chemistry BioChemistry Medicinal Chemistry Astrochemistry Books Marine Chemistry Molecular Chemistry Nuclear Chemistry Organic Chemistry OrganoMetallic Chemistry Physical Chemistry Polymer Chemistry Practical Chemistry Quantum Chemistry SpectroMetry Spectroscopy SupraMolecular Chemistry Surface Analysis Theoretical Chemistry Computational ChemistryAdvertisement
Lecture Notes for Computational Methods in Chemical Engineering
This note explains the following topics: Mathematical Modeling and Simulation, Fundamentals of Functional Analysis, Linear Algebraic Equations and Related Numerical Schemes, ODE-IVPs and Related Numerical Schemes, Optimization and Related Numerical Schemes.
Author(s): Sachin C. Patwardhan
247 Pages 
Theoretical and Computational Biophysics
This note covers the following topics: Protein Structure and Dynamics, Statistical Mechanics of Proteins, Steered Molecular Dynamics of Proteins, Simulating Membrane Channels, Quantum Chemistry of Proteins, Parameters for Classical Force Fields, Bioinformatics of Proteins, Simulation of Lipids and Modeling Large Systems.
Author(s): University Of Illinois At Urbana-champaign
NA Pages
Lecture Notes in Computational Chemistry
This lecture note explains the following topics related to Computational Chemistry: Basic Quantum Mechanics, Basic Mathematical Review, Molecular Hamiltonian, Two-Electron Systems and Spin, Hartree–Fock Approximation, Molecular Orbital Theory, Correlation Energy, Coupled Cluster Approaches, Moller–Plesset Perturbation Theory, Density Functional Theory, Molecular Properties and NMR Chemical Shielding.
Author(s): Jurg Hutter
152 Pages
Computational Chemistry Comparison and Benchmark Database
This note covers the following topics: Experimental data, Calculated data, Data comparisons, Cost comparisons, Input and output files, Geometries, Vibrations, Reaction data, Entropy data, Bibliographic data, Ion data, Bad calculations, Index of properties and H-bond dimers.
Author(s): U.S. Secretary of Commerce on behalf of the United States of America
NA Pages
Molecular Vibrations (PDF 22p)
This note covers the following topics: Small Vibrations in Classical Mechanics, Newton’s Equations of Motion, Normal Modes of Vibration, Normal Coordinates, Polyatomic Molecules and Scaling ZPVE’s.
Author(s): C. David Sherrill
22 Pages
Introduction to Hartree FockMolecular Orbital Theory (PDF presentation 25p)
This note covers the following topics: The Molecular Hamiltonian, Simplified Notation, Born-Oppenheimer Mathematics, The Variational Theorem.
Author(s): C. David Sherrill
25 Pages
Introduction to Electron Correlation (PDF 37p)
Currently this section contains no detailed description for the page, will update this page soon.
Author(s): NA
NA PagesAdvertisement
